SK1
Summary
| Name: | N-(BENZYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE |
| Formula: | C21 H27 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 461.535 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(benzylsulfonyl)-D-seryl-N-(4-carbamimidoylbenzyl)-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-hydroxy-2-(phenylmethylsulfonylamino)propanoyl]amino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1)C)CO)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)[CH](CO)N[S](=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)N |
| InChI | InChI | 1.03 | InChI=1S/C21H27N5O5S/c1-14(20(28)24-11-15-7-9-17(10-8-15)19(22)23)25-21(29)18(12-27)26-32(30,31)13-16-5-3-2-4-6-16/h2-10,14,18,26-27H,11-13H2,1H3,(H3,22,23)(H,24,28)(H,25,29)/t14-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | QJNHUFOFEMCMGR-KBXCAEBGSA-N |
